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CHEMBLOCK-ZINC04625906

 MMsINC code: MMs00565787
Type: Ionized
Formula: C17H17FN3O3+
SMILES:   Fc1cc(ccc1)C\1N(CCc2[nH+]c[nH]c2)C(=O)C(=O)/C/1=C(\O)/C
InChI:   InChI=1/C17H16FN3O3/c1-10(22)14-15(11-3-2-4-12(18)7-11)21(17(24)16(14)23)6-5-13-8-19-9-20-13/h2-4,7-9,15,22H,5-6H2,1H3,(H,19,20)/p+1/b14-10+/t15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=57.814 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 330.339 g/mol  logS: -2.95916  SlogP: 1.59047  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.105966  Sterimol/B1: 3.58844  Sterimol/B2: 3.69075  Sterimol/B3: 4.47328
  Sterimol/B4: 7.47616  Sterimol/L: 15.2421 
 
 Surface and Volume Properties
  Accessible surface: 547.64  Positive charged surface: 362.925  Negative charged surface: 184.714  Volume: 300.75
  Hydrophobic surface: 342.249  Hydrophilic surface: 205.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 2
  Chiral centers: 1
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs00565780
CHEMBLOCK-ZINC04625906